dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

C32H36N4O6 — CID 168645026

About dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168645026) has the molecular formula C32H36N4O6 and a molecular weight of 572.66 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• PubChem CID: 168645026
• Molecular Formula: C32H36N4O6
• Molecular Weight: 572.66 g/mol
• Exact Mass: 572.26
• IUPAC Name: dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
• SMILES: COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3(C)C)C(N)=C(C#N)C1c1ccccc1
• InChI: InChI=1S/C32H36N4O6/c1-31(2,3)42-30(39)35-17-20-15-21(13-14-23(20)32(4,5)18-35)36-26(29(38)41-7)25(28(37)40-6)24(22(16-33)27(36)34)19-11-9-8-10-12-19/h8-15,24H,17-18,34H2,1-7H3
• InChIKey: IZFNIMABKBLEFI-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 135.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.66
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The IUPAC name of dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168645026) is dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate.

What is the SMILES notation for dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The canonical SMILES for dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3(C)C)C(N)=C(C#N)C1c1ccccc1.

What is the InChIKey of dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

The InChIKey is IZFNIMABKBLEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O6/c1-31(2,3)42-30(39)35-17-20-15-21(13-14-23(20)32(4,5)18-35)36-26(29(38)41-7)25(28(37)40-6)24(22(16-33)27(36)34)19-11-9-8-10-12-19/h8-15,24H,17-18,34H2,1-7H3.

What are the key properties of dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate?

dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 572.66 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 6-amino-5-cyano-1-[4,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoquinolin-7-yl]-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168645026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).